4-Methyl-2-nitrobenzonitrile

CAT: 0127-OR89624-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR89624-01Size:5 g

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CAS Number

26830-95-5

MDL Number

MFCD00056107

Purity

98%

Smiles

N#CC1=CC=C(C)C=C1[N+]([O-])=O

Chemical Information

2-Nitro-4-toluonitrile

CAS Number	26830-95-5
PubChem CID	96235
IUPAC Name	4-methyl-2-nitrobenzonitrile
Molecular Formula	C8H6N2O2
Molecular Weight	162.15
XLogP	1.9
Topological Polar Surface Area	69.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	225

SMILES

CC1=CC(=C(C=C1)C#N)[N+](=O)[O-]

InChI

InChI=1S/C8H6N2O2/c1-6-2-3-7(5-9)8(4-6)10(11)12/h2-4H,1H3

InChIKey

QGBSLPHQCUIZKK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 26830-95-5

CID: 96235

Formula: C8H6N2O2

MW: 162.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	162.15
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	162.042927438
Monoisotopic Mass	162.042927438
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	225
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR12589-01	2-Methyl-4-nitrobenzonitrile
OR4834	4-Methyl-3-nitrobenzonitrile
OR30256-01	3-Methyl-4-nitrobenzonitrile
PC103556-01	4-Fluoro-2-methyl-5-nitrobenzonitrile
PC57102-01	2-Fluoro-4-methyl-5-nitrobenzonitrile
OR1041185-01	4-Bromo-2-methyl-6-nitrobenzonitrile
OR84451-01	4-Chloro-2-methyl-5-nitrobenzonitrile
PC502217	2-Fluoro-4-methyl-6-nitrobenzonitrile
OR1033266-01	2-Bromo-4-methyl-5-nitrobenzonitrile
OR7738-01	2-Methyl-5-nitrobenzonitrile

Catalog	Name
sc-232856	4-Methyl-2-nitrobenzonitrile
sc-251781A	2-Methyl-4-nitrobenzonitrile
FM02115-01	4-Methyl-3-nitrobenzonitrile
281555-01	3-Methyl-4-nitrobenzonitrile
DXC85284-01	2-Fluoro-5-methyl-4-nitrobenzonitrile
DXC59676-01	5-Amino-4-methyl-2-nitrobenzonitrile
EJB53200-01	5-Fluoro-4-methyl-2-nitrobenzonitrile
HXC18681-01	4-bromo-2-methyl-6-nitrobenzonitrile
CYB85865-01	2-Bromo-4-methyl-5-nitrobenzonitrile
WCA51635-01	2-Methyl-3-nitrobenzonitrile